(2R,6R)-1-{[1-benzyl-2-(2-methoxyethanesulfonyl)-1H-imidazol-5-yl]methyl}-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine

• ChemBase编号: 768252
• 分子式: C23H31N3O3S
• 平均质量: 429.57554
• 单一同位素质量: 429.20861287
• SMILES: c1(n(c(CN2[C@@H](C=CC[C@H]2CC=C)C)cn1)Cc1ccccc1)S(=O)(=O)CCOC
• Canonical SMILES: COCCS(=O)(=O)c1ncc(n1Cc1ccccc1)CN1[C@H](CC=C)CC=C[C@H]1C
• InChI: InChI=1S/C23H31N3O3S/c1-4-9-21-13-8-10-19(2)25(21)18-22-16-24-23(30(27,28)15-14-29-3)26(22)17-20-11-6-5-7-12-20/h4-8,10-12,16,19,21H,1,9,13-15,17-18H2,2-3H3/t19-,21-/m1/s1
• InChIKey: VSUNPUKAESCHHS-TZIWHRDSSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-1-{[1-benzyl-2-(2-methoxyethanesulfonyl)-1H-imidazol-5-yl]methyl}-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine
• IUPAC传统名: (2R,6R)-1-{[3-benzyl-2-(2-methoxyethanesulfonyl)imidazol-4-yl]methyl}-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridine
• 别名: (2R*,6R*)-2-allyl-1-({1-benzyl-2-[(2-methoxyethyl)sulfonyl]-1H-imidazol-5-yl}methyl)-6-methyl-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• Acid pKa: 18.095692
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9270926
• LogD (pH = 7.4): 3.4227307
• Log P: 3.4347003
• 摩尔折射率: 122.0774 cm^3
• 极化性: 47.596485 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.02
• LOG S: -2.85
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 9